Quantum Chemical Study on the Structural Characteristics and Stability of AlS_n~± Clusters

The geometric configurations and electronic structures of AlSn ±(n = 1~10) clusters were studied by the B3LYP(DFT) method at the 6-311G** level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn ±(n 2) are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the Sm and Sn-m(mn) rings at the same time. Their molecular orbitals are mainly composed of Al s- and p-states mixed with S p-states. Finally, the stabilities of AlSn ± clusters have been obtained by analyzing the energy of the ground state structures.